List of Compounds_smiles.xlsx
XLSX spreadsheet 13 KB Posted
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- Chemical Library
- Solicitation number
- 75N95022Q00363
About this file
This sources sought notice requests information from capable sources for a potential chemical library contract for the National Center for Advancing Translational Sciences. The notice seeks a vendor that can provide the entire list of specific compounds, quantities, and CAS numbers attached, with the same level of purity and functionality. Responses are required to include organization information, place of manufacture, and capability to deliver the listed compounds within six months of order receipt. Interested sources must respond by July 18, 2022 to be considered, with no proprietary data to be submitted. The notice does not obligate a contract award and is for research purposes only.
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| File | Type | Posted |
|---|---|---|
| List of Compounds_Revised.pdf | ||
| List of Compounds.pdf |
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Sheet1
| Compound name | CAS# | Inchi Key | SMILES |
| Artilide fumarate | 133267-20-6 | UAARDOOBGJGDJV-LJQANCHMSA-N | CCCCN(CCCC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O |
| Axelopran | 949904-48-7 (free base) | ATLYLVPZNWDJBW-KIHHCIJBSA-N | c1cc(cc(c1)C(=O)N)[C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC4CCCCC4)C(=O)[C@H](CO)O |
| Axitirome | 156740-57-7 | FUBBWDWIGBTUPQ-UHFFFAOYSA-N | CCOC(=O)C(=O)NC1=CC(=C(C(=C1)C)OC2=CC(=C(C=C2)O)C(C3=CC=C(C=C3)F)O)C |
| Beloxepin | 135928-30-2 | RPMDQAYGQBREBS-LPHOPBHVSA-N | CC1=C2C(=CC=C1)C3CN(CCC3(C4=CC=CC=C4O2)O)C |
| Budiodarone | 335148-45-3 (free base) | ZXOSVKYCXLTVGS-KRWDZBQOSA-N | CCC(C)OC(=O)CC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I |
| Valomaciclovir stearate | 195156-77-5 | ACBSZTQIFTYFGH-IAPPQJPRSA-N | CCCCCCCCCCCCCCCCCC(=O)OCC(CCOC(=O)C(C(C)C)N)CN1C=NC2=C1NC(=NC2=O)N |
| BI-44370 | 866086-05-7 | HTLWMOKBJQKDIJ-WJOKGBTCSA-N | CC1=CC(=CC(=C1O)C)CC(C(=O)N2CCC(CC2)N3CCOCC3)OC(=O)N4CCC(CC4)N5CCC6=CC=CC=C6NC5=O |
| alentemol | 112891-97-1 | TWUJBHBRYYTEDL-UHFFFAOYSA-N | CCCN(CCC)C1CC2=CC=CC3=CC(=CC(=C23)C1)O |
| Atigliflozin | 647834-15-9 | BUXGTLNOWLNUKF-SOVHRIKKSA-N | COC1=CC=C(C=C1)CC2=C(C=CS2)OC3C(C(C(C(O3)CO)O)O)O |
| Befiperide | 100927-14-8 | XZHMFCUWVDUYBV-UHFFFAOYSA-N | CC(C)C1=CC=C(C=C1)C(=O)N(C)CCN2CCN(CC2)C3=CC=CC4=C3OC=C4 |
| apadoline | 135003-30-4 | KXMAIWXPZGQNCR-QGZVFWFLSA-N | CCCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(C)CN4CCCC4 |
| Avitriptan | 151140-96-4 (free base) | WRZVGHXUPBWIOO-UHFFFAOYSA-N | CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCCN3CCN(CC3)C4=NC=NC=C4OC |
| AZD-0328 | 220099-91-2 | OCKIPDMKGPYYJS-ZDUSSCGKSA-N | C1CN2CCC1[C@@]3(C2)Cc4cccnc4O3 |
| Adekalant tartrate | 227940-00-3 | FFDOXSIZJSGXOQ-OTWHNJEPSA-N | CC(C)(C)OC(=O)N1CC2CC(C1)CN(C2)CC(COC3=CC=C(C=C3)C#N)O |
| AZD-2207 | 866598-45-0 | GNYWBETUYIZBHL-CQSZACIVSA-P | CC(C1=CC(=CC=C1)Cl)NC(=O)CC2=C(C=CC(=[N+]2O)NCC(C3=CC=CC=[N+]3O)(F)F)Cl |
| A33903 | 70890-53-8 | MMXSDWJOQSEPSM-UHFFFAOYSA-N | CC(=O)NC1C(=O)NC2=CC=CC=C2C(=N1)C3=CC=CC=C3 |
| alifedrine HCl | 72913-80-5 | UEELVIXXTBPOCF-KSSFIOAISA-N | CC(C(C1=CC=CC=C1)O)NCCC(=O)C2CCCCC2 |
| Azalanstat HCl | 143484-82-6 | VYNIUBZKEWJOJP-UNMCSNQZSA-N | C1C(OC(O1)(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)CSC4=CC=C(C=C4)N |
| Berupipam | 150490-85-0 | DIKLCFJDIZFAOM-INIZCTEOSA-N | CN1CCC2=CC(=C(C=C2C(C1)C3=CC(=CC4=C3OCC4)Br)O)Cl |
| Adaprolol maleate | 121009-31-2 | IPGLIOFIFLXLKR-UHFFFAOYSA-N | CC(C)NCC(COC1=CC=C(C=C1)CC(=O)OCCC23CC4CC(C2)CC(C4)C3)O |
| Asobamast | 104777-03-9 | IKYTUOHXXXPNOG-UHFFFAOYSA-N | CCOCCOC(=O)C(=O)NC1=NC(=CS1)C2=CC(=NO2)C |
| Bisaramil HCl | 96480-44-3 | PMCPYLGCPSNSLS-FOLVSLTJSA-N | CCN1C[C@H]2CN(C)C[C@@H](C1)[C@H]2OC(=O)c3ccc(Cl)cc3 |
| abp-700 | 1446482-29-6 | DRAFVCKNYNQOKR-GFCCVEGCSA-N | CC(C1=CC=CC=C1)N2C=NC=C2C(=O)OC3(CC3)C(=O)OC |
| agn-201904 | 651729-53-2 | PPCGSVWOZKNPCX-UHFFFAOYSA-N | CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2S(=O)(=O)C4=CC=C(C=C4)OCC(=O)O)C=CC(=C3)OC |
| Asulacrine free base | 80841-47-0 (free base) | TWHSQQYCDVSBRK-UHFFFAOYSA-N | CC1=C2C(=CC=C1)C(=C3C=CC=C(C3=N2)C(=O)NC)NC4=C(C=C(C=C4)NS(=O)(=O)C)OC |
| Atibeprone | 153420-96-3 | HQTNJPCZUQAYAB-UHFFFAOYSA-N | CC1=C(C(=O)OC2=C1C=CC(=C2)OCC3=NN=C(S3)C(C)C)C |
| Belfosdil | 103486-79-9 | QTBMDDQRDDABNC-UHFFFAOYSA-N | CCCCOP(=O)(CC(CCOC1=CC=CC=C1)CP(=O)(OCCCC)OCCCC)OCCCC |
| BMS-223131 | 275375-69-4 | QESHSZWKJULSAR-UHFFFAOYSA-N | C1=CC2=C(C=C1C(F)(F)F)C(=C(C(=O)N2)CCO)C3=C(C=CC(=C3)Cl)O |
| Vaneprim | 81523-49-1 | HCHKZQYFQOONNE-UHFFFAOYSA-N | CCOC1=C(C=CC(=C1)C(NC2=NC=C(C(=N2)N)CC3=CC(=C(C(=C3)OC)OC)OC)S(=O)(=O)O)O |
| Batanopride | 102670-46-2 | ZYOJXUNLLOBURP-UHFFFAOYSA-N | CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC(C)C(=O)C)N)Cl |
| Bromofosfamide | 104149-14-6 | ZJVAVRRLTFVZIP-UHFFFAOYSA-N | C1CN(P(=O)(OC1)NCCBr)CCCl |
| P552-02 | 587879-32-1 | NTRKMGDUWYBLMS-UHFFFAOYSA-N | C1=CC(=CC=C1CCCCN=C(N)NC(=O)C2=C(N=C(C(=N2)Cl)N)N)OCC(CO)O |
| Aroplatin | 114488-24-3 | PZAQDVNYNJBUTM-BLUNCNMSSA-L | CC(C)(C)CCCCCC(=O)[O-].CC(C)(C)CCCCCC(=O)[O-].C1CCC(C(C1)N)N.[Pt+2] |
| AZD-1386 | 942937-80-6 | FPGNKXCEPARJDI-ZDUSSCGKSA-N | CC(C1=CC=C(C=C1)C(C)(C)C)NC(=O)CN2C=NC3=C2C(=C(C=C3)F)F |
| Bemitradine | 88133-11-3 | OZSPQIXKOVJJGE-UHFFFAOYSA-N | CCOCCC1=C(N=C(N2C1=NC=N2)N)C3=CC=CC=C3 |
| NU-3 | 403717-06-6 | ZXQBUNYVGNOEBQ-ARFHVFGLSA-N | CCCCOP(=O)(O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)OP(=O)(O)OCCCC |
| aftobetin | 1208971-05-4 | NRZNTGUFHSJBTD-HKOYGPOVSA-N | COCCOCCOCCOC(=O)C(=CC1=CC2=C(C=C1)C=C(C=C2)N3CCCCC3)C#N |
| agg-523 | 920289-29-8 | JWQMTWCFNZSLNR-DEOSSOPVSA-N | CC(C)(CC1=CC=C(C=C1)F)NC(=O)C(CCC(=O)O)NC(=O)C2=CC=C(C=C2)C3=CC=CC=C3 |
| anaxirone | 77658-97-0 | ZTXDHEQQZVFGPK-UHFFFAOYSA-N | C1C(O1)CN2C(=O)N(N(C2=O)CC3CO3)CC4CO4 |
| Bisnafide | 144849-63-8 (free base) | PXBZKHOQHTVCSQ-QZTJIDSGSA-N | CC(CNCCNCC(C)N1C(=O)C2=CC=CC3=CC(=CC(=C32)C1=O)[N+](=O)[O-])N4C(=O)C5=CC=CC6=CC(=CC(=C65)C4=O)[N+](=O)[O-] |
| AZD-8418 | 1198309-73-7 | MCPBSUCAISQZQK-JTQLQIEISA-N | CC(C1CC1)N2CC3=C(C2=O)C(=CC(=C3)C4=CC(=NO4)C(=O)N(C)C)Cl |
| abaperidone | 183849-43-6 | ICAXEUYZCLRXKY-UHFFFAOYSA-N | C1CN(CCC1C2=NOC3=C2C=CC(=C3)F)CCCOC4=CC5=C(C=C4)C(=O)C(=CO5)CO |
| alt-2074 | 173026-17-0 | FXRYWOJYVGJZLE-UHFFFAOYSA-N | CC1(CN[Se]C2=CC=CC=C21)C |
| Bemoradan | 112018-01-6 | XZPGINPFWXLYNW-UHFFFAOYSA-N | CC1CC(=O)NN=C1C2=CC3=C(C=C2)NC(=O)CO3 |
| Bimakalim | 117545-11-6 | JTVSKASWNROQQF-UHFFFAOYSA-N | CC1(C=C(C2=C(O1)C=CC(=C2)C#N)N3C=CC=CC3=O)C |
| AZD1446 tosylate | 938789-11-7 | GTUIQNHJSXQMKW-UHFFFAOYSA-N, GTUIQNHJSXQMKW-HTQZYQBOSA-N | C1C2CN(CC2CN1)C(=O)C3=CC=C(O3)Cl |
| AZD-6703 | 851845-37-9 (free base) | ZMAZXHICVRYLQN-UHFFFAOYSA-N | CC1=C(C=C(C=C1)C(=O)NC2CC2)N3C=NC4=C(C3=O)C=C(C=C4)N5CCN(CC5)C |
| Butantrone | 75464-11-8 | AHZXFRRDQXXPJD-UHFFFAOYSA-N | CCCC(=O)C1C2=C(C(=CC=C2)O)C(=O)C3=C1C=CC=C3O |
| abt-925 | 220519-06-2 | KXVAICSRMHXLJN-UHFFFAOYSA-N | CC(C)(C)C1=NC(=CC(=N1)N2CCN(CC2)CCCSC3=NC=CC(=O)N3)C(F)(F)F |
| an-2898 | 906673-33-4 | UBMGTTRDNUKZMT-UHFFFAOYSA-N | B1(C2=C(CO1)C=C(C=C2)OC3=CC(=C(C=C3)C#N)C#N)O |
| Atocalcitol | 302904-82-1 | CFIFSLBCJAXYTC-FJLAUVHZSA-N | CC(COCC1=CC(=CC=C1)C(C)(C)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C |
| AZD-8848 | 866269-28-5 (free base) | FEFIBEHSXLKJGI-UHFFFAOYSA-N | CCCCOC1=NC(=C2C(=N1)N(C(=O)N2)CCCN(CCCN3CCOCC3)CC4=CC=CC(=C4)CC(=O)OC)N |
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